PUMA publications for /tag/sigma%20structure%20mol%20optimized%20complexWed Jun 15 11:26:56 CEST 2022Organometallics176305--6311Structural Reassessment of [W(CO)5(TCNE)]: N (\textgreek{s}) Coordination Instead of an Olefin (\textgreek{p}) Complex312012EPR IR TCNE UV Vis;DFT bond complex coordination crystal cyano geometry mol nitrogen optimized pentacarbonyltungsten reassessment;TCNE sigma spectroelectrochem structure The blue title compd., long assumed to be an olefin complex on the basis of an apparently single unresolved CN stretching band in the IR spectrum, has been identified by expt. and through DFT anal. as a \textgreek{s} complex with the tungsten atom coordinated to one of the nitrile N centers. The previously reported data are reinterpreted in light of the new structural assignment, and spectroelectrochem. results (UV-vis, IR, EPR) are presented. [on SciFinder(R)]Mon Jul 15 13:41:23 CEST 2019Organometallics176305--6311Structural Reassessment of [W(CO)5(TCNE)]: N (\textgreek{s}) Coordination Instead of an Olefin (\textgreek{p}) Complex312012EPR IR TCNE UV Vis;DFT bond complex coordination crystal cyano geometry mol nitrogen optimized pentacarbonyltungsten reassessment;TCNE sigma spectroelectrochem structure The blue title compd., long assumed to be an olefin complex on the basis of an apparently single unresolved CN stretching band in the IR spectrum, has been identified by expt. and through DFT anal. as a \textgreek{s} complex with the tungsten atom coordinated to one of the nitrile N centers. The previously reported data are reinterpreted in light of the new structural assignment, and spectroelectrochem. results (UV-vis, IR, EPR) are presented. [on SciFinder(R)]sigma structure mol optimized complexCommunity for tag(s) sigma structure mol optimized complex